THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

Peiying Huo, Xiurong Zhang, Zhicheng Yu and Kun Gao
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Peiying Huo: School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Xiurong Zhang: School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Zhicheng Yu: School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Kun Gao: #x2020;School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China

Surface Review and Letters (SRL), 2019, vol. 26, issue 09, 1-10

Abstract: A theoretical study was carried out of CumCon-O2-H2O (2≤m+n≤7) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

Keywords: O2 and H2O co-adsorption; structures and electronic properties; density functional theory (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1142/S0218625X19500641

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